tri-allate_CONF24_water

Title:	tri-allate_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365679
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H16Cl3NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
tri-allate_CONF24_water
Cl	-2.464510	0.049116	2.143607
Cl	-3.553691	-1.811396	-0.108137
Cl	-2.540427	-0.012771	-2.114985
S	0.094557	1.483867	-0.778288
O	0.643227	0.282289	1.482112
N	2.336779	0.243231	-0.030409
C	2.865572	0.640670	-1.341591
C	3.159669	-0.679343	0.776181
C	2.896365	-0.531798	-2.310766
C	4.219994	1.326209	-1.220643
C	2.505905	-2.040857	0.979602
C	3.648201	-0.060571	2.078630
C	1.109446	0.571148	0.393492
C	-1.408213	1.679305	0.214190
C	-2.171298	0.417986	0.488318
C	-2.689313	-0.376271	-0.448745
H	2.192346	1.392170	-1.755127
H	4.045026	-0.859165	0.167598
H	3.220530	-0.189426	-3.293765
H	3.592004	-1.308279	-1.988438
H	1.908387	-0.979359	-2.421877
H	4.520282	1.694941	-2.201486
H	5.005298	0.652329	-0.876843
H	4.175960	2.179188	-0.543773
H	3.244367	-2.731717	1.387893
H	1.666831	-2.011785	1.672027
H	2.157811	-2.456252	0.033304
H	2.846563	0.089865	2.798910
H	4.136530	0.898085	1.900949
H	4.382679	-0.723554	2.536801
H	-2.024674	2.369792	-0.365801
H	-1.165269	2.185539	1.144524

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.721052
Cl2	C16	1.709604
Cl3	C16	1.711916
S4	C14	1.811498
S4	C13	1.798923
O5	C13	1.218972
N6	C13	1.339242
N6	C7	1.468597
N6	C8	1.476102
C7	C10	1.522843
C7	C9	1.521489
C7	H17	1.090412
C8	C11	1.523978
C8	C12	1.522470
C8	H18	1.089296
C9	H19	1.090224
C9	H20	1.091207
C9	H21	1.090301
C10	H23	1.090420
C10	H22	1.090041
C10	H24	1.089801
C11	H25	1.090557
C11	H26	1.088275
C11	H27	1.090506
C12	H29	1.090439
C12	H28	1.088144
C12	H30	1.090378
C14	H32	1.086654
C14	C15	1.499457
C14	H31	1.092331
C15	C16	1.333143

Solvation input


CPCM Dielectric	-0.02040687Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2299.56581155	Eh
Nuclear Repulsion	1727.78132657	Eh
Electronic Energy	-4027.34713812	Eh
One Electron Energy	-6603.39879184	Eh
Two Electron Energy	2576.05165372	Eh
Potential Energy	-4594.12374084	Eh
Kinetic Energy	2294.55792930	Eh
Virial Ratio	2.00218250
Dispersion correction	-0.017082120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.25832	-52.45697	1.80136
y	2.38586	-1.82180	0.56406
z	-1.14606	-0.15610	-1.30217
μ [Debye]			5.82881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2299.56581155	Eh
Final Single Point Energy	-2299.58289367
CPCM Dielectric	-0.02040687	Eh
Nuclear Repulsion	1727.78132657	Eh
Dispersion correction	-0.017082120	Eh

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